Information card for entry 7027418

Structure parameters

• Formula: C12 H26 N Na O10
• Calculated formula: C12 H26 N Na O10
• SMILES: [Na]1234([O]=N(=O)O1)([OH2])[O]1CC[O]3CC[O]4CC[O]2CCOCCOCC1
• Title of publication: Stabilisation of sodium complexes of 18-crown-6 by intramolecular hydrogen bonding †
• Authors of publication: Steed, Jonathan W.; Junk, Peter C.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 2141
• a: 12.059 ± 0.0004 Å
• b: 10.5053 ± 0.0003 Å
• c: 14.0593 ± 0.0005 Å
• α: 90°
• β: 103.295 ± 0.002°
• γ: 90°
• Cell volume: 1733.35 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No